Vibrational Frequencies calculated at CCD/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1g |
2296 |
2164 |
0.00 |
|
|
|
2 |
A1g |
971 |
915 |
0.00 |
|
|
|
3 |
A1g |
453 |
426 |
0.00 |
|
|
|
4 |
A1u |
141 |
133 |
0.00 |
|
|
|
5 |
A2u |
2285 |
2153 |
152.00 |
|
|
|
6 |
A2u |
894 |
843 |
623.79 |
|
|
|
7 |
Eg |
2299 |
2166 |
0.00 |
|
|
|
7 |
Eg |
2299 |
2166 |
0.00 |
|
|
|
8 |
Eg |
974 |
918 |
0.00 |
|
|
|
8 |
Eg |
974 |
918 |
0.00 |
|
|
|
9 |
Eg |
659 |
621 |
0.00 |
|
|
|
9 |
Eg |
659 |
621 |
0.00 |
|
|
|
10 |
Eu |
2306 |
2173 |
257.22 |
|
|
|
10 |
Eu |
2306 |
2173 |
257.22 |
|
|
|
11 |
Eu |
991 |
934 |
111.24 |
|
|
|
11 |
Eu |
991 |
934 |
111.24 |
|
|
|
12 |
Eu |
384 |
362 |
32.64 |
|
|
|
12 |
Eu |
384 |
362 |
32.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11133.2 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 10490.9 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at CCD/6-31+G**
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